Hi all
I am aware that you can use antechamber to parameterise charged molecules (using the -nc flag) but I was considering if this is a reliable/tested method? I'm currently going through tLEaP and received an error saying 'The unperturbed charge of the unit (1.001001)<
tel:+441001001> is not zero' which I'm assuming corresponds to my molecule having a -1 charge (-nc 1).
My question is how good is antechamber at handling charged molecules? Are these error messages largely trivial or should I be cautious using this method (maybe would manually assigning charges from ab initio calculations be better?)
Sam
University of Huddersfield inspiring global professionals.
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Received on Thu Dec 10 2020 - 07:30:02 PST
